1-[3-(1-pentylpiperidin-4-yl)-1-benzofuran-5-yl]-3-phenylurea;2-phenylpropanoic acid

C34H41N3O4 — CID 67667885

IUPAC1-[3-(1-pentylpiperidin-4-yl)-1-benzofuran-5-yl]-3-phenylurea;2-phenylpropanoic acid
SMILESCC(C(=O)O)c1ccccc1.CCCCCN1CCC(c2coc3ccc(NC(=O)Nc4ccccc4)cc23)CC1
InChIInChI=1S/C25H31N3O2.C9H10O2/c1-2-3-7-14-28-15-12-19(13-16-28)23-18-30-24-11-10-21(17-22(23)24)27-25(29)26-20-8-5-4-6-9-20;1-7(9(10)11)8-5-3-2-4-6-8/h4-6,8-11,17-19H,2-3,7,12-16H2,1H3,(H2,26,27,29);2-7H,1H3,(H,10,11)
InChIKeyRFOOZXIUWHJNCB-UHFFFAOYSA-N
MW555.72 g/mol
LogP8.32
Rot. Bonds9

About 1-[3-(1-pentylpiperidin-4-yl)-1-benzofuran-5-yl]-3-phenylurea;2-phenylpropanoic acid

1-[3-(1-pentylpiperidin-4-yl)-1-benzofuran-5-yl]-3-phenylurea;2-phenylpropanoic acid (PubChem CID 67667885) has the molecular formula C34H41N3O4 and a molecular weight of 555.72 g/mol. Its IUPAC name is 1-[3-(1-pentylpiperidin-4-yl)-1-benzofuran-5-yl]-3-phenylurea;2-phenylpropanoic acid.

Molecular Properties

Compound Name1-[3-(1-pentylpiperidin-4-yl)-1-benzofuran-5-yl]-3-phenylurea;2-phenylpropanoic acid
PubChem CID67667885
Molecular FormulaC34H41N3O4
Molecular Weight555.72 g/mol
Exact Mass555.31
IUPAC Name1-[3-(1-pentylpiperidin-4-yl)-1-benzofuran-5-yl]-3-phenylurea;2-phenylpropanoic acid
SMILESCC(C(=O)O)c1ccccc1.CCCCCN1CCC(c2coc3ccc(NC(=O)Nc4ccccc4)cc23)CC1
InChIInChI=1S/C25H31N3O2.C9H10O2/c1-2-3-7-14-28-15-12-19(13-16-28)23-18-30-24-11-10-21(17-22(23)24)27-25(29)26-20-8-5-4-6-9-20;1-7(9(10)11)8-5-3-2-4-6-8/h4-6,8-11,17-19H,2-3,7,12-16H2,1H3,(H2,26,27,29);2-7H,1H3,(H,10,11)
InChIKeyRFOOZXIUWHJNCB-UHFFFAOYSA-N
XLogP8.32
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 58.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[3-(1-pentylpiperidin-4-yl)-1-benzofuran-5-yl]propanamide
CID 19064672
butyl 2-[[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]carbamoylamino]benzoate
CID 19064548
2-hexoxy-N-[3-(1-pentylpiperidin-4-yl)-1-benzofuran-5-yl]benzamide
CID 19064704
butan-2-yl N-phenyl-N-[[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]carbamoyl]carbamate
CID 67620834
1-[3-(1-pentylpiperidin-4-yl)-1H-indol-5-yl]-3-(3-propanoylphenyl)urea
CID 54233001
N-[[3-(1-pentylpiperidin-4-yl)-1H-indol-5-yl]carbamoyl]-N-phenylpropanamide
CID 57299870
1-(3-phenylpropyl)-3-[3-(1-propylpiperidin-4-yl)-1H-indol-5-yl]urea
CID 57267477
1-ethyl-1-[3-(1-pentylpiperidin-4-yl)-1H-indol-5-yl]-3-phenylurea
CID 174394537
N-[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]methanesulfonamide;hydrochloride
CID 19064525
N-[3-[1-[6-[(2,2-diphenylacetyl)amino]hexyl]piperidin-4-yl]phenyl]propanamide
CID 142203741
N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-hydroxy-2-methylpropanamide
CID 70675059
1-methyl-4-(5-phenyl-1-benzofuran-3-yl)piperidine
CID 22626810

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-pentylpiperidin-4-yl)-1-benzofuran-5-yl]-3-phenylurea;2-phenylpropanoic acid?
The IUPAC name of 1-[3-(1-pentylpiperidin-4-yl)-1-benzofuran-5-yl]-3-phenylurea;2-phenylpropanoic acid (CID 67667885) is 1-[3-(1-pentylpiperidin-4-yl)-1-benzofuran-5-yl]-3-phenylurea;2-phenylpropanoic acid.
What is the SMILES notation for 1-[3-(1-pentylpiperidin-4-yl)-1-benzofuran-5-yl]-3-phenylurea;2-phenylpropanoic acid?
The canonical SMILES for 1-[3-(1-pentylpiperidin-4-yl)-1-benzofuran-5-yl]-3-phenylurea;2-phenylpropanoic acid is CC(C(=O)O)c1ccccc1.CCCCCN1CCC(c2coc3ccc(NC(=O)Nc4ccccc4)cc23)CC1.
What is the InChIKey of 1-[3-(1-pentylpiperidin-4-yl)-1-benzofuran-5-yl]-3-phenylurea;2-phenylpropanoic acid?
The InChIKey is RFOOZXIUWHJNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2.C9H10O2/c1-2-3-7-14-28-15-12-19(13-16-28)23-18-30-24-11-10-21(17-22(23)24)27-25(29)26-20-8-5-4-6-9-20;1-7(9(10)11)8-5-3-2-4-6-8/h4-6,8-11,17-19H,2-3,7,12-16H2,1H3,(H2,26,27,29);2-7H,1H3,(H,10,11).
What are the key properties of 1-[3-(1-pentylpiperidin-4-yl)-1-benzofuran-5-yl]-3-phenylurea;2-phenylpropanoic acid?
1-[3-(1-pentylpiperidin-4-yl)-1-benzofuran-5-yl]-3-phenylurea;2-phenylpropanoic acid has a molecular weight of 555.72 g/mol, XLogP of 8.32, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-pentylpiperidin-4-yl)-1-benzofuran-5-yl]-3-phenylurea;2-phenylpropanoic acid is sourced from PubChem (CID 67667885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).